CID 505908

2,2,2-trifluoro-n-[(2r,3r,4s)-4-guanidino-6-isopropenyl-2-[(1r,2r)-1,2,3-trihydroxypropyl]-3,4-dihydro-2h-pyran-3-yl]acetamide

Structural Information

Molecular Formula
C14H21F3N4O5
SMILES
CC(=C)C1=C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C(F)(F)F)N=C(N)N
InChI
InChI=1S/C14H21F3N4O5/c1-5(2)8-3-6(20-13(18)19)9(21-12(25)14(15,16)17)11(26-8)10(24)7(23)4-22/h3,6-7,9-11,22-24H,1,4H2,2H3,(H,21,25)(H4,18,19,20)/t6-,7+,9+,10+,11+/m0/s1
InChIKey
BBKQEAVMRPJFOG-CNYIRLTGSA-N
Compound name
N-[(2R,3R,4S)-4-(diaminomethylideneamino)-6-prop-1-en-2-yl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-3-yl]-2,2,2-trifluoroacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.1464 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.15368 186.4
[M+Na]+ 405.13562 188.0
[M-H]- 381.13912 182.4
[M+NH4]+ 400.18022 193.2
[M+K]+ 421.10956 187.8
[M+H-H2O]+ 365.14366 176.7
[M+HCOO]- 427.14460 197.1
[M+CH3COO]- 441.16025 226.6
[M+Na-2H]- 403.12107 180.7
[M]+ 382.14585 175.9
[M]- 382.14695 175.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.